Structure of molecule 42855

Molecule card · MolClass #42855

17509848

17509848: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
17509848Mitochondrial Fusion · compound_name
MolClass ID
42855
InChIKey
YVNNNUYYUPASHS-XNTDXEJSSA-N
Canonical SMILES
O=C4NN(c1ccccc1)C(=O)C4(=CC3=COc2ccccc2C3(=O))
Standard InChI
InChI=1S/C19H12N2O4/c22-17-12(11-25-16-9-5-4-8-14(16)17)10-15-18(23)20-21(19(15)24)13-6-2-1-3-7-13/h1-11H,(H,20,23)/b15-10+
Stored Murcko scaffold
O1C=C(C=C2[CH]NN([CH]2)c3ccccc3)[CH]c4ccccc14

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
75.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
332.31 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.654
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 17509848